[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone

C18H20ClF3N4O2 — CID 19323183

IUPAC[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3c(Cl)c(C(F)(F)F)nn3C)CC2)c1
InChIInChI=1S/C18H20ClF3N4O2/c1-24-15(14(19)16(23-24)18(20,21)22)17(27)26-8-6-25(7-9-26)11-12-4-3-5-13(10-12)28-2/h3-5,10H,6-9,11H2,1-2H3
InChIKeyNPMJQUXQDZOOLK-UHFFFAOYSA-N
MW416.83 g/mol
LogP3.06
Rot. Bonds4

About [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone

[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19323183) has the molecular formula C18H20ClF3N4O2 and a molecular weight of 416.83 g/mol. Its IUPAC name is [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID19323183
Molecular FormulaC18H20ClF3N4O2
Molecular Weight416.83 g/mol
Exact Mass416.12
IUPAC Name[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(CN2CCN(C(=O)c3c(Cl)c(C(F)(F)F)nn3C)CC2)c1
InChIInChI=1S/C18H20ClF3N4O2/c1-24-15(14(19)16(23-24)18(20,21)22)17(27)26-8-6-25(7-9-26)11-12-4-3-5-13(10-12)28-2/h3-5,10H,6-9,11H2,1-2H3
InChIKeyNPMJQUXQDZOOLK-UHFFFAOYSA-N
XLogP3.06
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29097491
(1,5-dimethyl-4-nitropyrazol-3-yl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297359
[3-(difluoromethoxy)phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297405
[3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19441720
(3,4-dimethoxyphenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1074824
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19323192
[1-[(2,6-dichlorophenoxy)methyl]pyrazol-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323249
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(1-oxidopyridin-1-ium-2-yl)methanone
CID 28811034
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
2-[5-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
CID 19482542
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323301

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 19323183) is [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1cccc(CN2CCN(C(=O)c3c(Cl)c(C(F)(F)F)nn3C)CC2)c1.
What is the InChIKey of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is NPMJQUXQDZOOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O2/c1-24-15(14(19)16(23-24)18(20,21)22)17(27)26-8-6-25(7-9-26)11-12-4-3-5-13(10-12)28-2/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 416.83 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19323183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).